(2S)-2-(naphthalene-1-carbonylamino)-3-[4-[4-(pyridin-2-ylamino)butanoylamino]phenyl]propanoic acid

C29H28N4O4 — CID 122533174

IUPAC(2S)-2-(naphthalene-1-carbonylamino)-3-[4-[4-(pyridin-2-ylamino)butanoylamino]phenyl]propanoic acid
SMILESO=C(CCCNc1ccccn1)Nc1ccc(C[C@H](NC(=O)c2cccc3ccccc23)C(=O)O)cc1
InChIInChI=1S/C29H28N4O4/c34-27(12-6-18-31-26-11-3-4-17-30-26)32-22-15-13-20(14-16-22)19-25(29(36)37)33-28(35)24-10-5-8-21-7-1-2-9-23(21)24/h1-5,7-11,13-17,25H,6,12,18-19H2,(H,30,31)(H,32,34)(H,33,35)(H,36,37)/t25-/m0/s1
InChIKeyYXNSEYPJLLIBMY-VWLOTQADSA-N
MW496.57 g/mol
LogP4.49
Rot. Bonds11

About (2S)-2-(naphthalene-1-carbonylamino)-3-[4-[4-(pyridin-2-ylamino)butanoylamino]phenyl]propanoic acid

(2S)-2-(naphthalene-1-carbonylamino)-3-[4-[4-(pyridin-2-ylamino)butanoylamino]phenyl]propanoic acid (PubChem CID 122533174) has the molecular formula C29H28N4O4 and a molecular weight of 496.57 g/mol. Its IUPAC name is (2S)-2-(naphthalene-1-carbonylamino)-3-[4-[4-(pyridin-2-ylamino)butanoylamino]phenyl]propanoic acid.

Molecular Properties

Compound Name(2S)-2-(naphthalene-1-carbonylamino)-3-[4-[4-(pyridin-2-ylamino)butanoylamino]phenyl]propanoic acid
PubChem CID122533174
Molecular FormulaC29H28N4O4
Molecular Weight496.57 g/mol
Exact Mass496.21
IUPAC Name(2S)-2-(naphthalene-1-carbonylamino)-3-[4-[4-(pyridin-2-ylamino)butanoylamino]phenyl]propanoic acid
SMILESO=C(CCCNc1ccccn1)Nc1ccc(C[C@H](NC(=O)c2cccc3ccccc23)C(=O)O)cc1
InChIInChI=1S/C29H28N4O4/c34-27(12-6-18-31-26-11-3-4-17-30-26)32-22-15-13-20(14-16-22)19-25(29(36)37)33-28(35)24-10-5-8-21-7-1-2-9-23(21)24/h1-5,7-11,13-17,25H,6,12,18-19H2,(H,30,31)(H,32,34)(H,33,35)(H,36,37)/t25-/m0/s1
InChIKeyYXNSEYPJLLIBMY-VWLOTQADSA-N
XLogP4.49
TPSA120.42 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.57
LogP ≤ 54.49
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-[(2-bromo-6-chlorobenzoyl)amino]-3-[4-[4-(pyridin-2-ylamino)butanoylamino]phenyl]propanoic acid
CID 122532866
(2S)-2-[(2-chloro-6-fluorobenzoyl)amino]-3-[4-[4-(pyridin-2-ylamino)butanoylamino]phenyl]propanoic acid
CID 122533287
(2S)-2-[(2,6-dimethoxybenzoyl)amino]-3-[4-[2-oxo-5-(pyridin-2-ylamino)pentyl]phenyl]propanoic acid
CID 146685219
(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[methyl-[4-(pyridin-2-ylamino)butanoyl]amino]phenyl]propanoic acid
CID 122532719
2-[(2,6-dichlorobenzoyl)amino]-3-[4-[(pyridin-2-ylamino)methyl]phenyl]propanoic acid
CID 70312966
(2S)-2-benzamido-3-[4-[(2-chloropyridine-3-carbonyl)amino]phenyl]propanoic acid
CID 20711842
(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[[(1S,3R)-3-(pyridin-2-ylamino)cyclopentanecarbonyl]amino]phenyl]propanoic acid
CID 122532880
N-[4-(pyridin-2-ylsulfamoyl)phenyl]naphthalene-1-carboxamide
CID 19204277
(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[4-(pyridin-2-ylamino)butanoylamino]cyclohexyl]propanoic acid
CID 122533217
(2S)-2-(2-naphthalen-1-ylprop-2-enoylamino)-3-phenylpropanoic acid
CID 57142136
N-[1-[[4-(4-chloroanilino)-4-oxobutyl]amino]-1-oxo-3-phenylpropan-2-yl]benzamide
CID 55945210
(2S)-2-[[(5S)-3-benzyl-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole-5-carbonyl]amino]-3-[4-(naphthalene-1-carbonylamino)phenyl]propanoic acid
CID 69074575

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(naphthalene-1-carbonylamino)-3-[4-[4-(pyridin-2-ylamino)butanoylamino]phenyl]propanoic acid?
The IUPAC name of (2S)-2-(naphthalene-1-carbonylamino)-3-[4-[4-(pyridin-2-ylamino)butanoylamino]phenyl]propanoic acid (CID 122533174) is (2S)-2-(naphthalene-1-carbonylamino)-3-[4-[4-(pyridin-2-ylamino)butanoylamino]phenyl]propanoic acid.
What is the SMILES notation for (2S)-2-(naphthalene-1-carbonylamino)-3-[4-[4-(pyridin-2-ylamino)butanoylamino]phenyl]propanoic acid?
The canonical SMILES for (2S)-2-(naphthalene-1-carbonylamino)-3-[4-[4-(pyridin-2-ylamino)butanoylamino]phenyl]propanoic acid is O=C(CCCNc1ccccn1)Nc1ccc(C[C@H](NC(=O)c2cccc3ccccc23)C(=O)O)cc1.
What is the InChIKey of (2S)-2-(naphthalene-1-carbonylamino)-3-[4-[4-(pyridin-2-ylamino)butanoylamino]phenyl]propanoic acid?
The InChIKey is YXNSEYPJLLIBMY-VWLOTQADSA-N. The full InChI is InChI=1S/C29H28N4O4/c34-27(12-6-18-31-26-11-3-4-17-30-26)32-22-15-13-20(14-16-22)19-25(29(36)37)33-28(35)24-10-5-8-21-7-1-2-9-23(21)24/h1-5,7-11,13-17,25H,6,12,18-19H2,(H,30,31)(H,32,34)(H,33,35)(H,36,37)/t25-/m0/s1.
What are the key properties of (2S)-2-(naphthalene-1-carbonylamino)-3-[4-[4-(pyridin-2-ylamino)butanoylamino]phenyl]propanoic acid?
(2S)-2-(naphthalene-1-carbonylamino)-3-[4-[4-(pyridin-2-ylamino)butanoylamino]phenyl]propanoic acid has a molecular weight of 496.57 g/mol, XLogP of 4.49, 11 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(naphthalene-1-carbonylamino)-3-[4-[4-(pyridin-2-ylamino)butanoylamino]phenyl]propanoic acid is sourced from PubChem (CID 122533174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).